SEQ2FUN

BioLiP

PDB CCD ID: 77X
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3 O
InChI: InChI=1S/C15H17N3O/c1-2-14(19)18-9-8-13-12(10-18)15(17-16-13)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,16,17)
InChIKey: DVIQMCGALYMKFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCC(=O)N1CCc2c(c(n[nH]2)c3ccccc3)C1
CACTVS 3.385CCC(=O)N1CCc2[nH]nc(c2C1)c3ccccc3
Name:1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
ChEMBL: CHEMBL3959972
ZINC: ZINC000008743818
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).